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PUBCHEM-ZINC06762811

MMsINC code: MMs03856235

Type: Ionized
Formula: C₂₁H₂₁N₂O₄S-

SMILES:

S(CCC(NC(=O)/C(/NC(=O)c1ccccc1)=C/c1ccccc1)C(=O)[O-])C

InChI:

InChI=1/C21H22N2O4S/c1-28-13-12-17(21(26)27)22-20(25)18(14-15-8-4-2-5-9-15)23-19(24)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3,(H,22,25)(H,23,24)(H,26,27)/p-1/b18-14+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8687 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.475 g/mol	logS: -5.49279	SlogP: 1.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0867509	Sterimol/B1: 2.37121	Sterimol/B2: 5.53732	Sterimol/B3: 5.80317
Sterimol/B4: 5.96311	Sterimol/L: 17.8393

Surface and Volume Properties
Accessible surface: 631.441	Positive charged surface: 340.38	Negative charged surface: 291.062	Volume: 380.75
Hydrophobic surface: 467.282	Hydrophilic surface: 164.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03856234
PUBCHEM-ZINC06762811